GENERAL INFO

Title: C60CPH-66-Gd3+-TS
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/88339
Program: Gaussian 16 AM64L-G16RevA.03
Author: Cui, Chengxing
Formula: C65H6Gd
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 3 8

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3244.22297943 Eh

Spin

S^2

S**2 before annihilation = 15.8115

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9060 -0.5209 0.0905 11.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0823 -312.7673 -314.5355 -0.7433 1.5809 0.3483

JOB |

Energies

Energy Value Units
SCF Done: -3244.22297943 Eh
Zero-point correction 0.478688 Eh
Thermal correction to Energy 0.505337 Eh
Thermal correction to Enthalpy 0.506281 Eh
Thermal correction to Gibbs Free Energy 0.425918 Eh
Sum of electronic and zero-point Energies -3243.744292 Eh
Sum of electronic and thermal Energies -3243.717642 Eh
Sum of electronic and thermal Enthalpies -3243.716698 Eh
Sum of electronic and thermal Free Energies -3243.797061 Eh

Spin

S^2

S**2 before annihilation = 15.8115

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9060 -0.5209 0.0904 11.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0823 -312.7673 -314.5355 -0.7432 1.5809 0.3483

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